6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile

C21H15F3N6 — CID 24778322

IUPAC6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccccc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C21H15F3N6/c22-21(23,24)16-8-4-7-15(9-16)12-30-13-27-18-19(28-17(10-25)29-20(18)30)26-11-14-5-2-1-3-6-14/h1-9,13H,11-12H2,(H,26,28,29)
InChIKeyBHLKXLASADGJLD-UHFFFAOYSA-N
MW408.39 g/mol
LogP4.38
Rot. Bonds5

About 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile

6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (PubChem CID 24778322) has the molecular formula C21H15F3N6 and a molecular weight of 408.39 g/mol. Its IUPAC name is 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
PubChem CID24778322
Molecular FormulaC21H15F3N6
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccccc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C21H15F3N6/c22-21(23,24)16-8-4-7-15(9-16)12-30-13-27-18-19(28-17(10-25)29-20(18)30)26-11-14-5-2-1-3-6-14/h1-9,13H,11-12H2,(H,26,28,29)
InChIKeyBHLKXLASADGJLD-UHFFFAOYSA-N
XLogP4.38
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The IUPAC name of 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (CID 24778322) is 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.
What is the SMILES notation for 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The canonical SMILES for 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is N#Cc1nc(NCc2ccccc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The InChIKey is BHLKXLASADGJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6/c22-21(23,24)16-8-4-7-15(9-16)12-30-13-27-18-19(28-17(10-25)29-20(18)30)26-11-14-5-2-1-3-6-14/h1-9,13H,11-12H2,(H,26,28,29).
What are the key properties of 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile has a molecular weight of 408.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is sourced from PubChem (CID 24778322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).